PUR-GEN: A web server for automated generation of polyurethane fragment libraries.

ABSTRACT: The biodegradation of synthetic polymers offers a promising solution for sustainable plastic recycling. Polyurethanes (PUR) stand out among these polymers due to their susceptibility to enzymatic hydrolysis. However, the intricate 3D structures formed by PUR chains present challenges for biodegradation studies, both computational and experimental. To facilitate in silico research, we introduce PUR-GEN, a web server tailored for the automated generation of PUR fragment libraries. PUR-GEN allows users to input isocyanate and alcohol structural units, facilitating the creation of combinatorial oligomer libraries enriched with conformers and compound property tables. PUR-GEN can serve as a valuable tool for designing PUR fragments to mimic PUR structure interactions with proteins, as we

SUBMITTER: Szleper K 

PROVIDER: S-EPMC11750484 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature